2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 780654
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCN1CC(CC1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H26FN3O/c1-16-20(19-8-5-9-21(24)23(19)26-16)14-22(28)25-11-13-27-12-10-18(15-27)17-6-3-2-4-7-17/h2-9,18,26H,10-15H2,1H3,(H,25,28)
• InChIKey: OIAWLTHOFKCQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[2-(3-phenyl-1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.520398
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.4695344
• LogD (pH = 7.4): 2.2096953
• Log P: 3.3919716
• 摩尔折射率: 110.6638 cm^3
• 极化性: 43.211807 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.47
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6